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Volume 69 
Part 4 
Pages m191-m192  
April 2013  

Received 28 February 2013
Accepted 4 March 2013
Online 9 March 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.002 Å
Disorder in solvent or counterion
R = 0.019
wR = 0.050
Data-to-parameter ratio = 16.2
Details
Open access

Diaquabis(2-hydroxybenzoato-[kappa]O1)bis(nicotinamide-[kappa]N1)cadmium-diaquabis(2-hydroxybenzoato-[kappa]2O1,O1')(nicotinamide-[kappa]N)cadmium-water (1/2/4)

aDepartment of Physics, Sakarya University, 54187 Esentepe, Sakarya, Turkey,bKafkas University, Department of Chemistry, 63100 Kars, Turkey, and cHacettepe University, Department of Physics, 06800 Beytepe, Ankara, Turkey
Correspondence e-mail: merzifon@hacettepe.edu.tr

The crystal structure of the title compound, [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O, consists of two kinds of CdII complexes (A and B) and lattice water molecules. In complex A, [Cd(C7H5O3)2(C6H6NO)2(H2O)2], the CdII cation is located on an inversion center and is coordinated by two salicylate anions, two nicotinamide (NA) ligands and two water molecules in a slightly distorted octahedral geometry. In complex B, [Cd(C7H5O3)2(C6H6NO)(H2O)2], the CdII cation is coordinated by two salicylate anions, one nicotinamide (NA) ligand and two water molecules in an irregular seven-coordinate geometry. There are extensive intramolecular O-H...O and weak C-H...O hydrogen bonds as well as extensive intermolecular O-H...O and N-H...O hydrogen bonding in the crystal structure. [pi]-[pi] stacking between the pyridine and benzene rings, between the benzene rings, between the benzene and pyridine rings and between the pyridine rings [centroid-centroid distances = 3.5989 (10), 3.6005 (10), 3.5800 (9) and 3.5205 (10) Å, respectively] further stabilize the crystal structure. A weak N-H...[pi] interaction also occurs. One of the lattice water molecules is disordered over two positions with an occupancy ratio of 0.70:0.30.

Related literature

For related structures, see: Greenaway et al. (1984[Greenaway, F. T., Pezeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.]); Hökelek & Necefoglu (1996[Hökelek, T. & Necefouglu, H. (1996). Acta Cryst. C52, 1128-1131.]); Hökelek et al. (2009a[Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009a). Acta Cryst. E65, m1416-m1417.],b[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m627-m628.],c[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1037-m1038.],d[Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009d). Acta Cryst. E65, m1365-m1366.]).

[Scheme 1]

Experimental

Crystal data
  • [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O

  • Mr = 1828.56

  • Triclinic, [P \overline 1]

  • a = 10.3446 (2) Å

  • b = 13.5779 (3) Å

  • c = 14.6586 (3) Å

  • [alpha] = 71.226 (3)°

  • [beta] = 71.364 (3)°

  • [gamma] = 69.221 (2)°

  • V = 1772.85 (7) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.99 mm-1

  • T = 100 K

  • 0.42 × 0.32 × 0.29 mm

Data collection
  • Bruker Kappa APEXII CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005[Bruker (2005). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.691, Tmax = 0.751

  • 31862 measured reflections

  • 8814 independent reflections

  • 8335 reflections with I > 2[sigma](I)

  • Rint = 0.019

Refinement
  • R[F2 > 2[sigma](F2)] = 0.019

  • wR(F2) = 0.050

  • S = 1.07

  • 8814 reflections

  • 545 parameters

  • 12 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.78 e Å-3

  • [Delta][rho]min = -0.55 e Å-3

Table 1
Selected bond lengths (Å)

Cd1-O2 2.3279 (11)
Cd1-O5 2.3200 (12)
Cd1-N1 2.3118 (13)
Cd2-O6 2.5814 (13)
Cd2-O7 2.2795 (11)
Cd2-O9 2.2675 (11)
Cd2-O10 2.6839 (12)
Cd2-O13 2.3486 (12)
Cd2-O14 2.2953 (12)
Cd2-N3 2.2824 (13)

Table 2
Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the C2-C7 ring.

D-H...A D-H H...A D...A D-H...A
N2-H2A...O11i 0.88 2.21 3.025 (2) 154
N2-H2B...O1ii 0.88 2.23 3.054 (2) 156
N4-H4B...O13iii 0.88 2.13 2.937 (2) 151
O3-H3...O2 0.84 1.81 2.548 (2) 146
O5-H51...O7iv 0.78 (3) 1.95 (3) 2.722 (2) 172 (3)
O5-H52...O1v 0.82 (3) 1.89 (3) 2.687 (2) 165 (3)
O8-H81...O6 0.84 1.83 2.569 (2) 146
O11-H111...O5vi 0.84 2.52 3.048 (2) 122
O11-H111...O9 0.84 1.79 2.535 (2) 146
O13-H131...O3vi 0.76 (3) 2.02 (3) 2.760 (2) 165 (2)
O13-H132...O4vii 0.79 (3) 1.88 (3) 2.656 (2) 168 (3)
O14-H141...O15ii 0.78 (3) 1.92 (3) 2.693 (2) 178.1 (5)
O14-H142...O10viii 0.84 (3) 1.89 (3) 2.720 (2) 178 (4)
O15-H15A...O16A 0.86 (2) 1.95 (2) 2.764 (4) 156 (2)
O15-H15A...O16B 0.86 (2) 1.93 (2) 2.689 (5) 146 (2)
O15-H15B...O12 0.84 (3) 2.08 (3) 2.880 (2) 159 (3)
O16A-H161...O8vii 0.83 (5) 2.53 (5) 3.139 (4) 132 (4)
O16A-H162...O1ix 0.89 (4) 2.14 (3) 2.965 (4) 153 (5)
O16B-H164...O8 0.91 (2) 1.91 (2) 2.748 (2) 153 (3)
C28-H28...O6 0.95 2.35 3.101 (2) 136
N4-H4A...Cg1 0.88 2.69 3.470 (2) 148
Symmetry codes: (i) -x+2, -y+1, -z+1; (ii) x+1, y, z; (iii) -x+1, -y+1, -z+2; (iv) x-1, y-1, z; (v) -x, -y, -z+1; (vi) x+1, y+1, z; (vii) -x+1, -y+1, -z+1; (viii) -x+2, -y+1, -z+2; (ix) -x, -y+1, -z+1.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]) and PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5682 ).


Acknowledgements

The authors are indebted to Anadolu University and the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskisehir, Turkey, for the use of X-ray diffractometer.

References

Bruker (2005). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Greenaway, F. T., Pezeshk, A., Cordes, A. W., Noble, M. C. & Sorenson, J. R. J. (1984). Inorg. Chim. Acta, 93, 67-71.  [CrossRef] [ChemPort] [ISI]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009b). Acta Cryst. E65, m627-m628.  [CSD] [CrossRef] [details]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009c). Acta Cryst. E65, m1037-m1038.  [CSD] [CrossRef] [details]
Hökelek, T., Dal, H., Tercan, B., Aybirdi, Ö. & Necefoglu, H. (2009d). Acta Cryst. E65, m1365-m1366.  [CrossRef] [details]
Hökelek, T. & Necefouglu, H. (1996). Acta Cryst. C52, 1128-1131.  [CSD] [CrossRef] [details]
Hökelek, T., Yilmaz, F., Tercan, B., Gürgen, F. & Necefoglu, H. (2009a). Acta Cryst. E65, m1416-m1417.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2013). E69, m191-m192   [ doi:10.1107/S1600536813006168 ]

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